GENERAL INFO

Title: 000263305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.731593594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8711 -4.6582 0.8984 5.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5491 -117.4673 -119.9374 13.8944 -2.0386 4.5957

JOB |

Energies

Energy Value Units
SCF Done: -881.731609030 Eh
Zero-point correction 0.271901 Eh
Thermal correction to Energy 0.288135 Eh
Thermal correction to Enthalpy 0.289079 Eh
Thermal correction to Gibbs Free Energy 0.228169 Eh
Sum of electronic and zero-point Energies -881.459708 Eh
Sum of electronic and thermal Energies -881.443474 Eh
Sum of electronic and thermal Enthalpies -881.442530 Eh
Sum of electronic and thermal Free Energies -881.503440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9412 4.6554 -0.6503 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7874 -117.6553 -119.4859 -13.9526 1.4866 4.3975

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